Structure database (LMSD)

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LM IDLMSP04000002
Common NameN-palmitoyl-D-sphingosyl-1-(2-aminoethyl)phosphonate
Systematic NameN-(hexadecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)
Synonyms-
Exact Mass
644.5257 (neutral)    Calculate m/z:
FormulaC36H73N2O5P
CategorySphingolipids [SP]
Main ClassPhosphonosphingolipids [SP04]
Sub Class-
PubChem CID52931240
InChIKeyLGELCIQGWFLHHI-WSYRTZMQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H73N2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-43-44(41,42)32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
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SMILES
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
711.86Topological Polar
Surface Area
121.88Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP11.33Molar
Refractivity
190.52